2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid

C25H24N2O4 — CID 155695232

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C25H24N2O4/c1-16-11-12-17(14-26-16)13-23(24(28)29)27(2)25(30)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,14,22-23H,13,15H2,1-2H3,(H,28,29)
InChIKeyVTXVNMUDIKXDBT-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.27
Rot. Bonds6

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid (PubChem CID 155695232) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
PubChem CID155695232
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
SMILESCc1ccc(CC(C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C25H24N2O4/c1-16-11-12-17(14-26-16)13-23(24(28)29)27(2)25(30)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,14,22-23H,13,15H2,1-2H3,(H,28,29)
InChIKeyVTXVNMUDIKXDBT-UHFFFAOYSA-N
XLogP4.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
CID 174175763
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
3-(5-chloro-3-pyridinyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155695585
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 155695169
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
CID 172529478
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 155695299
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 172529821
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid (CID 155695232) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid is Cc1ccc(CC(C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cn1.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid?
The InChIKey is VTXVNMUDIKXDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-16-11-12-17(14-26-16)13-23(24(28)29)27(2)25(30)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,14,22-23H,13,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 155695232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).